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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 540.1
BDBM50155380

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 7 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50155380
PNG
(-(2R)-[2-aminoacetamido]-3-(4-chlorophenyl)propion...)
Show SMILES NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
Show InChI InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1
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KEGG

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44n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of binding to MC4 receptor


Bioorg Med Chem Lett 14: 5605-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.055
BindingDB Entry DOI: 10.7270/Q2DB82K8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50155380
PNG
(-(2R)-[2-aminoacetamido]-3-(4-chlorophenyl)propion...)
Show SMILES NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
Show InChI InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1
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KEGG

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44n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells


J Med Chem 47: 6821-30 (2004)


Article DOI: 10.1021/jm049278i
BindingDB Entry DOI: 10.7270/Q2610ZSQ
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))
BDBM50155380
PNG
(-(2R)-[2-aminoacetamido]-3-(4-chlorophenyl)propion...)
Show SMILES NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
Show InChI InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1
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990n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125]NDP-MSH from human MC5 receptor expressed in HEK293 cells


J Med Chem 47: 6821-30 (2004)


Article DOI: 10.1021/jm049278i
BindingDB Entry DOI: 10.7270/Q2610ZSQ
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))
BDBM50155380
PNG
(-(2R)-[2-aminoacetamido]-3-(4-chlorophenyl)propion...)
Show SMILES NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
Show InChI InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1
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990n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 14: 5605-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.055
BindingDB Entry DOI: 10.7270/Q2DB82K8
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50155380
PNG
(-(2R)-[2-aminoacetamido]-3-(4-chlorophenyl)propion...)
Show SMILES NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
Show InChI InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125]NDP-MSH from human MC3receptor expressed in HEK293 cells


J Med Chem 47: 6821-30 (2004)


Article DOI: 10.1021/jm049278i
BindingDB Entry DOI: 10.7270/Q2610ZSQ
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50155380
PNG
(-(2R)-[2-aminoacetamido]-3-(4-chlorophenyl)propion...)
Show SMILES NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
Show InChI InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1
PDB

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1.90E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 3 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 14: 5605-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.055
BindingDB Entry DOI: 10.7270/Q2DB82K8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50155380
PNG
(-(2R)-[2-aminoacetamido]-3-(4-chlorophenyl)propion...)
Show SMILES NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
Show InChI InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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n/an/an/an/a 580n/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as stimulation of cAMP production


J Med Chem 47: 6821-30 (2004)


Article DOI: 10.1021/jm049278i
BindingDB Entry DOI: 10.7270/Q2610ZSQ
More data for this
Ligand-Target Pair